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BACHEM-ZINC01576226

 MMsINC code: MMs00482310
Type: Neutral
Formula: C21H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -5.6479  SlogP: 4.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530516  Sterimol/B1: 1.969  Sterimol/B2: 5.20496  Sterimol/B3: 5.28994
  Sterimol/B4: 6.42559  Sterimol/L: 16.7054 
 
 Surface and Volume Properties
  Accessible surface: 634.661  Positive charged surface: 373.504  Negative charged surface: 250.993  Volume: 348.125
  Hydrophobic surface: 466.008  Hydrophilic surface: 168.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00482311
BACHEM-ZINC01576226